REMARK Name = BDB040245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.553 -0.600 -0.563 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.147 0.483 -1.382 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.849 1.024 -1.307 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.025 0.451 -0.389 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.443 0.803 -0.076 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.819 -0.163 0.947 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.754 -1.014 1.259 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.663 -1.933 2.051 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.375 -0.615 0.407 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.644 -1.161 0.344 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 3.130 -0.209 1.494 0.00 0.00 +0.037 A ATOM 12 C LIG 1 4.101 0.732 1.103 0.00 0.00 +0.028 A ATOM 13 C LIG 1 5.436 0.722 1.576 0.00 0.00 -0.032 A ATOM 14 C LIG 1 5.762 -0.295 2.488 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.818 -1.230 2.907 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.513 -1.184 2.415 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.519 1.797 1.072 0.00 0.00 +0.079 C ATOM 18 C LIG 1 6.075 3.276 0.925 0.00 0.00 +0.177 C ATOM 19 O LIG 1 7.258 3.734 1.628 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 7.468 2.395 2.142 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 7.323 1.294 -0.135 0.00 0.00 +0.231 C ATOM 22 F LIG 1 8.104 0.257 0.298 0.00 0.00 -0.238 F BRANCH 21 23 ATOM 23 C LIG 1 6.471 0.857 -1.298 0.00 0.00 +0.109 A ATOM 24 C LIG 1 6.366 -0.445 -1.870 0.00 0.00 +0.098 A ATOM 25 C LIG 1 5.463 -0.286 -2.906 0.00 0.00 +0.117 A ATOM 26 N LIG 1 5.104 1.026 -2.913 0.00 0.00 -0.284 N ATOM 27 H LIG 1 4.471 1.501 -3.550 0.00 0.00 +0.188 HD ATOM 28 N LIG 1 5.683 1.740 -1.936 0.00 0.00 -0.175 NA BRANCH 24 29 ATOM 29 C LIG 1 7.081 -1.677 -1.445 0.00 0.00 +0.421 C ATOM 30 F LIG 1 6.851 -1.992 -0.148 0.00 0.00 -0.166 F ATOM 31 F LIG 1 8.423 -1.566 -1.609 0.00 0.00 -0.166 F ATOM 32 F LIG 1 6.693 -2.755 -2.179 0.00 0.00 -0.166 F ENDBRANCH 24 29 ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 33 ATOM 33 C LIG 1 -0.419 2.177 -2.172 0.00 0.00 +0.418 C ATOM 34 F LIG 1 -1.344 2.558 -3.092 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -0.127 3.287 -1.442 0.00 0.00 -0.166 F ATOM 36 F LIG 1 0.715 1.893 -2.876 0.00 0.00 -0.166 F ENDBRANCH 3 33 BRANCH 1 37 ATOM 37 C LIG 1 -3.962 -1.158 -0.683 0.00 0.00 +0.120 C BRANCH 37 39 ATOM 38 C LIG 1 -6.397 -0.644 -0.688 0.00 0.00 +0.074 C ATOM 39 N LIG 1 -5.008 -0.153 -0.442 0.00 0.00 -0.293 NA ATOM 40 C LIG 1 -4.956 0.364 0.951 0.00 0.00 +0.100 C ATOM 41 C LIG 1 -5.435 -0.636 2.031 0.00 0.00 +0.099 C ATOM 42 N LIG 1 -6.770 -1.214 1.791 0.00 0.00 -0.303 NA ATOM 43 C LIG 1 -7.831 -0.271 2.141 0.00 0.00 +0.105 C ATOM 44 C LIG 1 -6.886 -1.667 0.390 0.00 0.00 +0.103 C BRANCH 38 46 ATOM 45 C LIG 1 -6.447 -2.551 -2.513 0.00 0.00 +0.009 C ATOM 46 C LIG 1 -6.766 -1.100 -2.139 0.00 0.00 +0.001 C ATOM 47 C LIG 1 -6.228 -0.136 -3.203 0.00 0.00 +0.009 C ENDBRANCH 38 46 ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 9